| [0b990d] | 1 | %BASIS "cc-pCVDZ" CARTESIAN
|
|---|
| 2 | basis:(
|
|---|
| 3 | %Elements References
|
|---|
| 4 | %-------- ----------
|
|---|
| 5 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 6 | % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
|
|---|
| 7 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 8 | %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
|
|---|
| 9 | %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
|
|---|
| 10 | %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
|
|---|
| 11 | %Elements References
|
|---|
| 12 | %-------- ----------
|
|---|
| 13 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 14 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
|
|---|
| 15 | % T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
|
|---|
| 16 | %Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
|
|---|
| 17 | %Ca : K.A. Peterson (to be published)
|
|---|
| 18 | %
|
|---|
| 19 | %
|
|---|
| 20 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 21 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 22 | lithium: "cc-pCVDZ": [
|
|---|
| 23 | (type: [am = s am = s]
|
|---|
| 24 | {exp coef:0 coef:1} = {
|
|---|
| 25 | 1469.0000000 0.76600000000E-03 -0.12000000000E-03
|
|---|
| 26 | 220.50000000 0.58920000000E-02 -0.92300000000E-03
|
|---|
| 27 | 50.260000000 0.29671000000E-01 -0.46890000000E-02
|
|---|
| 28 | 14.240000000 0.10918000000 -0.17682000000E-01
|
|---|
| 29 | 4.5810000000 0.28278900000 -0.48902000000E-01
|
|---|
| 30 | 1.5800000000 0.45312300000 -0.96009000000E-01
|
|---|
| 31 | 0.56400000000 0.27477400000 -0.13638000000
|
|---|
| 32 | 0.73450000000E-01 0.97510000000E-02 0.57510200000
|
|---|
| 33 | })
|
|---|
| 34 | (type: [am = s]
|
|---|
| 35 | {exp coef:0} = {
|
|---|
| 36 | 0.28050000000E-01 1.0000000000
|
|---|
| 37 | })
|
|---|
| 38 | (type: [am = s]
|
|---|
| 39 | {exp coef:0} = {
|
|---|
| 40 | 0.90600000000 1.0000000000
|
|---|
| 41 | })
|
|---|
| 42 | (type: [am = p]
|
|---|
| 43 | {exp coef:0} = {
|
|---|
| 44 | 1.5340000000 0.22784000000E-01
|
|---|
| 45 | 0.27490000000 0.13910700000
|
|---|
| 46 | 0.73620000000E-01 0.50037500000
|
|---|
| 47 | })
|
|---|
| 48 | (type: [am = p]
|
|---|
| 49 | {exp coef:0} = {
|
|---|
| 50 | 0.24030000000E-01 1.0000000000
|
|---|
| 51 | })
|
|---|
| 52 | (type: [am = p]
|
|---|
| 53 | {exp coef:0} = {
|
|---|
| 54 | 3.2420000000 1.0000000000
|
|---|
| 55 | })
|
|---|
| 56 | (type: [(am = d puream = 1)]
|
|---|
| 57 | {exp coef:0} = {
|
|---|
| 58 | 0.12390000000 1.0000000000
|
|---|
| 59 | })
|
|---|
| 60 | ]
|
|---|
| 61 | %
|
|---|
| 62 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 63 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 64 | boron: "cc-pCVDZ": [
|
|---|
| 65 | (type: [am = s am = s]
|
|---|
| 66 | {exp coef:0 coef:1} = {
|
|---|
| 67 | 4570.0000000 0.69600000000E-03 -0.13900000000E-03
|
|---|
| 68 | 685.90000000 0.53530000000E-02 -0.10970000000E-02
|
|---|
| 69 | 156.50000000 0.27134000000E-01 -0.54440000000E-02
|
|---|
| 70 | 44.470000000 0.10138000000 -0.21916000000E-01
|
|---|
| 71 | 14.480000000 0.27205500000 -0.59751000000E-01
|
|---|
| 72 | 5.1310000000 0.44840300000 -0.13873200000
|
|---|
| 73 | 1.8980000000 0.29012300000 -0.13148200000
|
|---|
| 74 | 0.33290000000 0.14322000000E-01 0.53952600000
|
|---|
| 75 | })
|
|---|
| 76 | (type: [am = s]
|
|---|
| 77 | {exp coef:0} = {
|
|---|
| 78 | 0.10430000000 1.0000000000
|
|---|
| 79 | })
|
|---|
| 80 | (type: [am = s]
|
|---|
| 81 | {exp coef:0} = {
|
|---|
| 82 | 3.0660000000 1.0000000000
|
|---|
| 83 | })
|
|---|
| 84 | (type: [am = p]
|
|---|
| 85 | {exp coef:0} = {
|
|---|
| 86 | 6.0010000000 0.35481000000E-01
|
|---|
| 87 | 1.2410000000 0.19807200000
|
|---|
| 88 | 0.33640000000 0.50523000000
|
|---|
| 89 | })
|
|---|
| 90 | (type: [am = p]
|
|---|
| 91 | {exp coef:0} = {
|
|---|
| 92 | 0.95380000000E-01 1.0000000000
|
|---|
| 93 | })
|
|---|
| 94 | (type: [am = p]
|
|---|
| 95 | {exp coef:0} = {
|
|---|
| 96 | 9.9400000000 1.0000000000
|
|---|
| 97 | })
|
|---|
| 98 | (type: [(am = d puream = 1)]
|
|---|
| 99 | {exp coef:0} = {
|
|---|
| 100 | 0.34300000000 1.0000000000
|
|---|
| 101 | })
|
|---|
| 102 | ]
|
|---|
| 103 | %
|
|---|
| 104 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 105 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 106 | carbon: "cc-pCVDZ": [
|
|---|
| 107 | (type: [am = s am = s]
|
|---|
| 108 | {exp coef:0 coef:1} = {
|
|---|
| 109 | 6665.0000000 0.69200000000E-03 -0.14600000000E-03
|
|---|
| 110 | 1000.0000000 0.53290000000E-02 -0.11540000000E-02
|
|---|
| 111 | 228.00000000 0.27077000000E-01 -0.57250000000E-02
|
|---|
| 112 | 64.710000000 0.10171800000 -0.23312000000E-01
|
|---|
| 113 | 21.060000000 0.27474000000 -0.63955000000E-01
|
|---|
| 114 | 7.4950000000 0.44856400000 -0.14998100000
|
|---|
| 115 | 2.7970000000 0.28507400000 -0.12726200000
|
|---|
| 116 | 0.52150000000 0.15204000000E-01 0.54452900000
|
|---|
| 117 | })
|
|---|
| 118 | (type: [am = s]
|
|---|
| 119 | {exp coef:0} = {
|
|---|
| 120 | 0.15960000000 1.0000000000
|
|---|
| 121 | })
|
|---|
| 122 | (type: [am = s]
|
|---|
| 123 | {exp coef:0} = {
|
|---|
| 124 | 4.5300000000 1.0000000000
|
|---|
| 125 | })
|
|---|
| 126 | (type: [am = p]
|
|---|
| 127 | {exp coef:0} = {
|
|---|
| 128 | 9.4390000000 0.38109000000E-01
|
|---|
| 129 | 2.0020000000 0.20948000000
|
|---|
| 130 | 0.54560000000 0.50855700000
|
|---|
| 131 | })
|
|---|
| 132 | (type: [am = p]
|
|---|
| 133 | {exp coef:0} = {
|
|---|
| 134 | 0.15170000000 1.0000000000
|
|---|
| 135 | })
|
|---|
| 136 | (type: [am = p]
|
|---|
| 137 | {exp coef:0} = {
|
|---|
| 138 | 14.557000000 1.0000000000
|
|---|
| 139 | })
|
|---|
| 140 | (type: [(am = d puream = 1)]
|
|---|
| 141 | {exp coef:0} = {
|
|---|
| 142 | 0.55000000000 1.0000000000
|
|---|
| 143 | })
|
|---|
| 144 | ]
|
|---|
| 145 | %
|
|---|
| 146 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 147 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 148 | nitrogen: "cc-pCVDZ": [
|
|---|
| 149 | (type: [am = s am = s]
|
|---|
| 150 | {exp coef:0 coef:1} = {
|
|---|
| 151 | 9046.0000000 0.70000000000E-03 -0.15300000000E-03
|
|---|
| 152 | 1357.0000000 0.53890000000E-02 -0.12080000000E-02
|
|---|
| 153 | 309.30000000 0.27406000000E-01 -0.59920000000E-02
|
|---|
| 154 | 87.730000000 0.10320700000 -0.24544000000E-01
|
|---|
| 155 | 28.560000000 0.27872300000 -0.67459000000E-01
|
|---|
| 156 | 10.210000000 0.44854000000 -0.15807800000
|
|---|
| 157 | 3.8380000000 0.27823800000 -0.12183100000
|
|---|
| 158 | 0.74660000000 0.15440000000E-01 0.54900300000
|
|---|
| 159 | })
|
|---|
| 160 | (type: [am = s]
|
|---|
| 161 | {exp coef:0} = {
|
|---|
| 162 | 0.22480000000 1.0000000000
|
|---|
| 163 | })
|
|---|
| 164 | (type: [am = s]
|
|---|
| 165 | {exp coef:0} = {
|
|---|
| 166 | 6.2330000000 1.0000000000
|
|---|
| 167 | })
|
|---|
| 168 | (type: [am = p]
|
|---|
| 169 | {exp coef:0} = {
|
|---|
| 170 | 13.550000000 0.39919000000E-01
|
|---|
| 171 | 2.9170000000 0.21716900000
|
|---|
| 172 | 0.79730000000 0.51031900000
|
|---|
| 173 | })
|
|---|
| 174 | (type: [am = p]
|
|---|
| 175 | {exp coef:0} = {
|
|---|
| 176 | 0.21850000000 1.0000000000
|
|---|
| 177 | })
|
|---|
| 178 | (type: [am = p]
|
|---|
| 179 | {exp coef:0} = {
|
|---|
| 180 | 19.977000000 1.0000000000
|
|---|
| 181 | })
|
|---|
| 182 | (type: [(am = d puream = 1)]
|
|---|
| 183 | {exp coef:0} = {
|
|---|
| 184 | 0.81700000000 1.0000000000
|
|---|
| 185 | })
|
|---|
| 186 | ]
|
|---|
| 187 | %
|
|---|
| 188 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 189 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 190 | oxygen: "cc-pCVDZ": [
|
|---|
| 191 | (type: [am = s am = s]
|
|---|
| 192 | {exp coef:0 coef:1} = {
|
|---|
| 193 | 11720.000000 0.71000000000E-03 -0.16000000000E-03
|
|---|
| 194 | 1759.0000000 0.54700000000E-02 -0.12630000000E-02
|
|---|
| 195 | 400.80000000 0.27837000000E-01 -0.62670000000E-02
|
|---|
| 196 | 113.70000000 0.10480000000 -0.25716000000E-01
|
|---|
| 197 | 37.030000000 0.28306200000 -0.70924000000E-01
|
|---|
| 198 | 13.270000000 0.44871900000 -0.16541100000
|
|---|
| 199 | 5.0250000000 0.27095200000 -0.11695500000
|
|---|
| 200 | 1.0130000000 0.15458000000E-01 0.55736800000
|
|---|
| 201 | })
|
|---|
| 202 | (type: [am = s]
|
|---|
| 203 | {exp coef:0} = {
|
|---|
| 204 | 0.30230000000 1.0000000000
|
|---|
| 205 | })
|
|---|
| 206 | (type: [am = s]
|
|---|
| 207 | {exp coef:0} = {
|
|---|
| 208 | 8.2150000000 1.0000000000
|
|---|
| 209 | })
|
|---|
| 210 | (type: [am = p]
|
|---|
| 211 | {exp coef:0} = {
|
|---|
| 212 | 17.700000000 0.43018000000E-01
|
|---|
| 213 | 3.8540000000 0.22891300000
|
|---|
| 214 | 1.0460000000 0.50872800000
|
|---|
| 215 | })
|
|---|
| 216 | (type: [am = p]
|
|---|
| 217 | {exp coef:0} = {
|
|---|
| 218 | 0.27530000000 1.0000000000
|
|---|
| 219 | })
|
|---|
| 220 | (type: [am = p]
|
|---|
| 221 | {exp coef:0} = {
|
|---|
| 222 | 26.056000000 1.0000000000
|
|---|
| 223 | })
|
|---|
| 224 | (type: [(am = d puream = 1)]
|
|---|
| 225 | {exp coef:0} = {
|
|---|
| 226 | 1.1850000000 1.0000000000
|
|---|
| 227 | })
|
|---|
| 228 | ]
|
|---|
| 229 | %
|
|---|
| 230 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 231 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 232 | fluorine: "cc-pCVDZ": [
|
|---|
| 233 | (type: [am = s am = s]
|
|---|
| 234 | {exp coef:0 coef:1} = {
|
|---|
| 235 | 14710.000000 0.72100000000E-03 -0.16500000000E-03
|
|---|
| 236 | 2207.0000000 0.55530000000E-02 -0.13080000000E-02
|
|---|
| 237 | 502.80000000 0.28267000000E-01 -0.64950000000E-02
|
|---|
| 238 | 142.60000000 0.10644400000 -0.26691000000E-01
|
|---|
| 239 | 46.470000000 0.28681400000 -0.73690000000E-01
|
|---|
| 240 | 16.700000000 0.44864100000 -0.17077600000
|
|---|
| 241 | 6.3560000000 0.26476100000 -0.11232700000
|
|---|
| 242 | 1.3160000000 0.15333000000E-01 0.56281400000
|
|---|
| 243 | })
|
|---|
| 244 | (type: [am = s]
|
|---|
| 245 | {exp coef:0} = {
|
|---|
| 246 | 0.38970000000 1.0000000000
|
|---|
| 247 | })
|
|---|
| 248 | (type: [am = s]
|
|---|
| 249 | {exp coef:0} = {
|
|---|
| 250 | 10.426000000 1.0000000000
|
|---|
| 251 | })
|
|---|
| 252 | (type: [am = p]
|
|---|
| 253 | {exp coef:0} = {
|
|---|
| 254 | 22.670000000 0.44878000000E-01
|
|---|
| 255 | 4.9770000000 0.23571800000
|
|---|
| 256 | 1.3470000000 0.50852100000
|
|---|
| 257 | })
|
|---|
| 258 | (type: [am = p]
|
|---|
| 259 | {exp coef:0} = {
|
|---|
| 260 | 0.34710000000 1.0000000000
|
|---|
| 261 | })
|
|---|
| 262 | (type: [am = p]
|
|---|
| 263 | {exp coef:0} = {
|
|---|
| 264 | 32.830000000 1.0000000000
|
|---|
| 265 | })
|
|---|
| 266 | (type: [(am = d puream = 1)]
|
|---|
| 267 | {exp coef:0} = {
|
|---|
| 268 | 1.6400000000 1.0000000000
|
|---|
| 269 | })
|
|---|
| 270 | ]
|
|---|
| 271 | %
|
|---|
| 272 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
|
|---|
| 273 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
|
|---|
| 274 | neon: "cc-pCVDZ": [
|
|---|
| 275 | (type: [am = s am = s]
|
|---|
| 276 | {exp coef:0 coef:1} = {
|
|---|
| 277 | 17880.000000 0.73800000000E-03 -0.17200000000E-03
|
|---|
| 278 | 2683.0000000 0.56770000000E-02 -0.13570000000E-02
|
|---|
| 279 | 611.50000000 0.28883000000E-01 -0.67370000000E-02
|
|---|
| 280 | 173.50000000 0.10854000000 -0.27663000000E-01
|
|---|
| 281 | 56.640000000 0.29090700000 -0.76208000000E-01
|
|---|
| 282 | 20.420000000 0.44832400000 -0.17522700000
|
|---|
| 283 | 7.8100000000 0.25802600000 -0.10703800000
|
|---|
| 284 | 1.6530000000 0.15063000000E-01 0.56705000000
|
|---|
| 285 | })
|
|---|
| 286 | (type: [am = s]
|
|---|
| 287 | {exp coef:0} = {
|
|---|
| 288 | 0.48690000000 1.0000000000
|
|---|
| 289 | })
|
|---|
| 290 | (type: [am = s]
|
|---|
| 291 | {exp coef:0} = {
|
|---|
| 292 | 12.854000000 1.0000000000
|
|---|
| 293 | })
|
|---|
| 294 | (type: [am = p]
|
|---|
| 295 | {exp coef:0} = {
|
|---|
| 296 | 28.390000000 0.46087000000E-01
|
|---|
| 297 | 6.2700000000 0.24018100000
|
|---|
| 298 | 1.6950000000 0.50874400000
|
|---|
| 299 | })
|
|---|
| 300 | (type: [am = p]
|
|---|
| 301 | {exp coef:0} = {
|
|---|
| 302 | 0.43170000000 1.0000000000
|
|---|
| 303 | })
|
|---|
| 304 | (type: [am = p]
|
|---|
| 305 | {exp coef:0} = {
|
|---|
| 306 | 40.184000000 1.0000000000
|
|---|
| 307 | })
|
|---|
| 308 | (type: [(am = d puream = 1)]
|
|---|
| 309 | {exp coef:0} = {
|
|---|
| 310 | 2.2020000000 1.0000000000
|
|---|
| 311 | })
|
|---|
| 312 | ]
|
|---|
| 313 | %
|
|---|
| 314 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 315 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 316 | sodium: "cc-pCVDZ": [
|
|---|
| 317 | (type: [am = s am = s am = s]
|
|---|
| 318 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 319 | 31700.000000 0.45887800000E-03 -0.11216200000E-03 0.17016000000E-04
|
|---|
| 320 | 4755.0000000 0.35507000000E-02 -0.86851200000E-03 0.13069300000E-03
|
|---|
| 321 | 1082.0000000 0.18261800000E-01 -0.45133000000E-02 0.68778400000E-03
|
|---|
| 322 | 306.40000000 0.71665000000E-01 -0.18143600000E-01 0.27235900000E-02
|
|---|
| 323 | 99.530000000 0.21234600000 -0.58079900000E-01 0.89552900000E-02
|
|---|
| 324 | 35.420000000 0.41620300000 -0.13765300000 0.20783200000E-01
|
|---|
| 325 | 13.300000000 0.37302000000 -0.19390800000 0.31938000000E-01
|
|---|
| 326 | 4.3920000000 0.62505400000E-01 0.85800900000E-01 -0.19136800000E-01
|
|---|
| 327 | 1.6760000000 -0.62453200000E-02 0.60441900000 -0.10259500000
|
|---|
| 328 | 0.58890000000 0.24337400000E-02 0.44171900000 -0.19894500000
|
|---|
| 329 | 0.56400000000E-01 -0.44238100000E-03 0.13054700000E-01 0.65595200000
|
|---|
| 330 | })
|
|---|
| 331 | (type: [am = s]
|
|---|
| 332 | {exp coef:0} = {
|
|---|
| 333 | 0.23070000000E-01 1.0000000000
|
|---|
| 334 | })
|
|---|
| 335 | (type: [am = s]
|
|---|
| 336 | {exp coef:0} = {
|
|---|
| 337 | 0.70400000000 1.0000000000
|
|---|
| 338 | })
|
|---|
| 339 | (type: [am = p am = p]
|
|---|
| 340 | {exp coef:0 coef:1} = {
|
|---|
| 341 | 138.10000000 0.57964100000E-02 -0.58153100000E-03
|
|---|
| 342 | 32.240000000 0.41575600000E-01 -0.40730600000E-02
|
|---|
| 343 | 9.9850000000 0.16287300000 -0.16793700000E-01
|
|---|
| 344 | 3.4840000000 0.35940100000 -0.35326800000E-01
|
|---|
| 345 | 1.2310000000 0.44998800000 -0.52197100000E-01
|
|---|
| 346 | 0.41770000000 0.22750700000 -0.16835900000E-01
|
|---|
| 347 | 0.65130000000E-01 0.80824700000E-02 0.43461300000
|
|---|
| 348 | })
|
|---|
| 349 | (type: [am = p]
|
|---|
| 350 | {exp coef:0} = {
|
|---|
| 351 | 0.20530000000E-01 1.0000000000
|
|---|
| 352 | })
|
|---|
| 353 | (type: [am = p]
|
|---|
| 354 | {exp coef:0} = {
|
|---|
| 355 | 0.76100000000 1.0000000000
|
|---|
| 356 | })
|
|---|
| 357 | (type: [(am = d puream = 1)]
|
|---|
| 358 | {exp coef:0} = {
|
|---|
| 359 | 0.97300000000E-01 1.0000000000
|
|---|
| 360 | })
|
|---|
| 361 | (type: [(am = d puream = 1)]
|
|---|
| 362 | {exp coef:0} = {
|
|---|
| 363 | 2.9490000000 1.0000000000
|
|---|
| 364 | })
|
|---|
| 365 | ]
|
|---|
| 366 | %
|
|---|
| 367 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 368 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 369 | magnesium: "cc-pCVDZ": [
|
|---|
| 370 | (type: [am = s am = s am = s]
|
|---|
| 371 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 372 | 47390.000000 0.34602300000E-03 -0.87783900000E-04 0.16962800000E-04
|
|---|
| 373 | 7108.0000000 0.26807700000E-02 -0.67472500000E-03 0.12986500000E-03
|
|---|
| 374 | 1618.0000000 0.13836700000E-01 -0.35560300000E-02 0.68883100000E-03
|
|---|
| 375 | 458.40000000 0.55176700000E-01 -0.14215400000E-01 0.27353300000E-02
|
|---|
| 376 | 149.30000000 0.16966000000 -0.47674800000E-01 0.93122400000E-02
|
|---|
| 377 | 53.590000000 0.36470300000 -0.11489200000 0.22326500000E-01
|
|---|
| 378 | 20.700000000 0.40685600000 -0.20067600000 0.41119500000E-01
|
|---|
| 379 | 8.3840000000 0.13508900000 -0.34122400000E-01 0.54564200000E-02
|
|---|
| 380 | 2.5420000000 0.49088400000E-02 0.57045400000 -0.13401200000
|
|---|
| 381 | 0.87870000000 0.28646000000E-03 0.54230900000 -0.25617600000
|
|---|
| 382 | 0.10770000000 0.26459000000E-04 0.21812800000E-01 0.60585600000
|
|---|
| 383 | })
|
|---|
| 384 | (type: [am = s]
|
|---|
| 385 | {exp coef:0} = {
|
|---|
| 386 | 0.39990000000E-01 1.0000000000
|
|---|
| 387 | })
|
|---|
| 388 | (type: [am = s]
|
|---|
| 389 | {exp coef:0} = {
|
|---|
| 390 | 3.4220000000 1.0000000000
|
|---|
| 391 | })
|
|---|
| 392 | (type: [am = p am = p]
|
|---|
| 393 | {exp coef:0 coef:1} = {
|
|---|
| 394 | 179.90000000 0.53816100000E-02 -0.86594800000E-03
|
|---|
| 395 | 42.140000000 0.39241800000E-01 -0.61597800000E-02
|
|---|
| 396 | 13.130000000 0.15744500000 -0.26151900000E-01
|
|---|
| 397 | 4.6280000000 0.35853500000 -0.57064700000E-01
|
|---|
| 398 | 1.6700000000 0.45722600000 -0.87390600000E-01
|
|---|
| 399 | 0.58570000000 0.21591800000 -0.12299000000E-01
|
|---|
| 400 | 0.13110000000 0.66494800000E-02 0.50208500000
|
|---|
| 401 | })
|
|---|
| 402 | (type: [am = p]
|
|---|
| 403 | {exp coef:0} = {
|
|---|
| 404 | 0.41120000000E-01 1.0000000000
|
|---|
| 405 | })
|
|---|
| 406 | (type: [am = p]
|
|---|
| 407 | {exp coef:0} = {
|
|---|
| 408 | 8.2790000000 1.0000000000
|
|---|
| 409 | })
|
|---|
| 410 | (type: [(am = d puream = 1)]
|
|---|
| 411 | {exp coef:0} = {
|
|---|
| 412 | 0.18700000000 1.0000000000
|
|---|
| 413 | })
|
|---|
| 414 | (type: [(am = d puream = 1)]
|
|---|
| 415 | {exp coef:0} = {
|
|---|
| 416 | 3.7040000000 1.0000000000
|
|---|
| 417 | })
|
|---|
| 418 | ]
|
|---|
| 419 | %
|
|---|
| 420 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 421 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 422 | aluminum: "cc-pCVDZ": [
|
|---|
| 423 | (type: [am = s am = s am = s]
|
|---|
| 424 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 425 | 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
|
|---|
| 426 | 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
|
|---|
| 427 | 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
|
|---|
| 428 | 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
|
|---|
| 429 | 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
|
|---|
| 430 | 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
|
|---|
| 431 | 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
|
|---|
| 432 | 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
|
|---|
| 433 | 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
|
|---|
| 434 | 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
|
|---|
| 435 | 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
|
|---|
| 436 | })
|
|---|
| 437 | (type: [am = s]
|
|---|
| 438 | {exp coef:0} = {
|
|---|
| 439 | 0.64730000000E-01 1.0000000000
|
|---|
| 440 | })
|
|---|
| 441 | (type: [am = s]
|
|---|
| 442 | {exp coef:0} = {
|
|---|
| 443 | 4.0300000000 1.0000000000
|
|---|
| 444 | })
|
|---|
| 445 | (type: [am = p am = p]
|
|---|
| 446 | {exp coef:0 coef:1} = {
|
|---|
| 447 | 258.80000000 0.40684700000E-02 -0.74805300000E-03
|
|---|
| 448 | 60.890000000 0.30681500000E-01 -0.54579600000E-02
|
|---|
| 449 | 19.140000000 0.12914900000 -0.24537100000E-01
|
|---|
| 450 | 6.8810000000 0.32083100000 -0.58213800000E-01
|
|---|
| 451 | 2.5740000000 0.45381500000 -0.98375600000E-01
|
|---|
| 452 | 0.95720000000 0.27506600000 -0.26006400000E-01
|
|---|
| 453 | 0.20990000000 0.19080700000E-01 0.46402000000
|
|---|
| 454 | })
|
|---|
| 455 | (type: [am = p]
|
|---|
| 456 | {exp coef:0} = {
|
|---|
| 457 | 0.59860000000E-01 1.0000000000
|
|---|
| 458 | })
|
|---|
| 459 | (type: [am = p]
|
|---|
| 460 | {exp coef:0} = {
|
|---|
| 461 | 1.5290000000 1.0000000000
|
|---|
| 462 | })
|
|---|
| 463 | (type: [(am = d puream = 1)]
|
|---|
| 464 | {exp coef:0} = {
|
|---|
| 465 | 0.18900000000 1.0000000000
|
|---|
| 466 | })
|
|---|
| 467 | (type: [(am = d puream = 1)]
|
|---|
| 468 | {exp coef:0} = {
|
|---|
| 469 | 4.7250000000 1.0000000000
|
|---|
| 470 | })
|
|---|
| 471 | ]
|
|---|
| 472 | %
|
|---|
| 473 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 474 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 475 | silicon: "cc-pCVDZ": [
|
|---|
| 476 | (type: [am = s am = s am = s]
|
|---|
| 477 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 478 | 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
|
|---|
| 479 | 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
|
|---|
| 480 | 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
|
|---|
| 481 | 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
|
|---|
| 482 | 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
|
|---|
| 483 | 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
|
|---|
| 484 | 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
|
|---|
| 485 | 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
|
|---|
| 486 | 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
|
|---|
| 487 | 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
|
|---|
| 488 | 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
|
|---|
| 489 | })
|
|---|
| 490 | (type: [am = s]
|
|---|
| 491 | {exp coef:0} = {
|
|---|
| 492 | 0.92430000000E-01 1.0000000000
|
|---|
| 493 | })
|
|---|
| 494 | (type: [am = s]
|
|---|
| 495 | {exp coef:0} = {
|
|---|
| 496 | 4.9590000000 1.0000000000
|
|---|
| 497 | })
|
|---|
| 498 | (type: [am = p am = p]
|
|---|
| 499 | {exp coef:0 coef:1} = {
|
|---|
| 500 | 315.90000000 0.39265600000E-02 -0.85830200000E-03
|
|---|
| 501 | 74.420000000 0.29881100000E-01 -0.63032800000E-02
|
|---|
| 502 | 23.480000000 0.12721200000 -0.28825500000E-01
|
|---|
| 503 | 8.4880000000 0.32094300000 -0.69456000000E-01
|
|---|
| 504 | 3.2170000000 0.45542900000 -0.11949300000
|
|---|
| 505 | 1.2290000000 0.26856300000 -0.19958100000E-01
|
|---|
| 506 | 0.29640000000 0.18833600000E-01 0.51026800000
|
|---|
| 507 | })
|
|---|
| 508 | (type: [am = p]
|
|---|
| 509 | {exp coef:0} = {
|
|---|
| 510 | 0.87680000000E-01 1.0000000000
|
|---|
| 511 | })
|
|---|
| 512 | (type: [am = p]
|
|---|
| 513 | {exp coef:0} = {
|
|---|
| 514 | 1.9980000000 1.0000000000
|
|---|
| 515 | })
|
|---|
| 516 | (type: [(am = d puream = 1)]
|
|---|
| 517 | {exp coef:0} = {
|
|---|
| 518 | 0.27500000000 1.0000000000
|
|---|
| 519 | })
|
|---|
| 520 | (type: [(am = d puream = 1)]
|
|---|
| 521 | {exp coef:0} = {
|
|---|
| 522 | 5.8060000000 1.0000000000
|
|---|
| 523 | })
|
|---|
| 524 | ]
|
|---|
| 525 | %
|
|---|
| 526 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 527 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 528 | phosphorus: "cc-pCVDZ": [
|
|---|
| 529 | (type: [am = s am = s am = s]
|
|---|
| 530 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 531 | 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
|
|---|
| 532 | 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
|
|---|
| 533 | 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
|
|---|
| 534 | 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
|
|---|
| 535 | 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
|
|---|
| 536 | 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
|
|---|
| 537 | 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
|
|---|
| 538 | 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
|
|---|
| 539 | 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
|
|---|
| 540 | 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
|
|---|
| 541 | 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
|
|---|
| 542 | })
|
|---|
| 543 | (type: [am = s]
|
|---|
| 544 | {exp coef:0} = {
|
|---|
| 545 | 0.12320000000 1.0000000000
|
|---|
| 546 | })
|
|---|
| 547 | (type: [am = s]
|
|---|
| 548 | {exp coef:0} = {
|
|---|
| 549 | 5.9770000000 1.0000000000
|
|---|
| 550 | })
|
|---|
| 551 | (type: [am = p am = p]
|
|---|
| 552 | {exp coef:0 coef:1} = {
|
|---|
| 553 | 370.50000000 0.39500500000E-02 -0.95983200000E-03
|
|---|
| 554 | 87.330000000 0.30249200000E-01 -0.71117700000E-02
|
|---|
| 555 | 27.590000000 0.12955400000 -0.32712200000E-01
|
|---|
| 556 | 10.000000000 0.32759400000 -0.79578400000E-01
|
|---|
| 557 | 3.8250000000 0.45699200000 -0.13501600000
|
|---|
| 558 | 1.4940000000 0.25308600000 -0.91058500000E-02
|
|---|
| 559 | 0.39210000000 0.16879800000E-01 0.53780200000
|
|---|
| 560 | })
|
|---|
| 561 | (type: [am = p]
|
|---|
| 562 | {exp coef:0} = {
|
|---|
| 563 | 0.11860000000 1.0000000000
|
|---|
| 564 | })
|
|---|
| 565 | (type: [am = p]
|
|---|
| 566 | {exp coef:0} = {
|
|---|
| 567 | 2.5240000000 1.0000000000
|
|---|
| 568 | })
|
|---|
| 569 | (type: [(am = d puream = 1)]
|
|---|
| 570 | {exp coef:0} = {
|
|---|
| 571 | 0.37300000000 1.0000000000
|
|---|
| 572 | })
|
|---|
| 573 | (type: [(am = d puream = 1)]
|
|---|
| 574 | {exp coef:0} = {
|
|---|
| 575 | 7.0200000000 1.0000000000
|
|---|
| 576 | })
|
|---|
| 577 | ]
|
|---|
| 578 | %
|
|---|
| 579 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 580 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 581 | sulfur: "cc-pCVDZ": [
|
|---|
| 582 | (type: [am = s am = s am = s]
|
|---|
| 583 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 584 | 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
|
|---|
| 585 | 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
|
|---|
| 586 | 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
|
|---|
| 587 | 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
|
|---|
| 588 | 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
|
|---|
| 589 | 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
|
|---|
| 590 | 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
|
|---|
| 591 | 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01
|
|---|
| 592 | 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
|
|---|
| 593 | 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
|
|---|
| 594 | 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
|
|---|
| 595 | })
|
|---|
| 596 | (type: [am = s]
|
|---|
| 597 | {exp coef:0} = {
|
|---|
| 598 | 0.15700000000 1.0000000000
|
|---|
| 599 | })
|
|---|
| 600 | (type: [am = s]
|
|---|
| 601 | {exp coef:0} = {
|
|---|
| 602 | 7.0830000000 1.0000000000
|
|---|
| 603 | })
|
|---|
| 604 | (type: [am = p am = p]
|
|---|
| 605 | {exp coef:0 coef:1} = {
|
|---|
| 606 | 399.70000000 0.44754100000E-02 -0.11625100000E-02
|
|---|
| 607 | 94.190000000 0.34170800000E-01 -0.86566400000E-02
|
|---|
| 608 | 29.750000000 0.14425000000 -0.39088600000E-01
|
|---|
| 609 | 10.770000000 0.35392800000 -0.93462500000E-01
|
|---|
| 610 | 4.1190000000 0.45908500000 -0.14799400000
|
|---|
| 611 | 1.6250000000 0.20638300000 0.30190400000E-01
|
|---|
| 612 | 0.47260000000 0.10214100000E-01 0.56157300000
|
|---|
| 613 | })
|
|---|
| 614 | (type: [am = p]
|
|---|
| 615 | {exp coef:0} = {
|
|---|
| 616 | 0.14070000000 1.0000000000
|
|---|
| 617 | })
|
|---|
| 618 | (type: [am = p]
|
|---|
| 619 | {exp coef:0} = {
|
|---|
| 620 | 3.0890000000 1.0000000000
|
|---|
| 621 | })
|
|---|
| 622 | (type: [(am = d puream = 1)]
|
|---|
| 623 | {exp coef:0} = {
|
|---|
| 624 | 0.47900000000 1.0000000000
|
|---|
| 625 | })
|
|---|
| 626 | (type: [(am = d puream = 1)]
|
|---|
| 627 | {exp coef:0} = {
|
|---|
| 628 | 8.3630000000 1.0000000000
|
|---|
| 629 | })
|
|---|
| 630 | ]
|
|---|
| 631 | %
|
|---|
| 632 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 633 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 634 | chlorine: "cc-pCVDZ": [
|
|---|
| 635 | (type: [am = s am = s am = s]
|
|---|
| 636 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 637 | 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04
|
|---|
| 638 | 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03
|
|---|
| 639 | 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03
|
|---|
| 640 | 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02
|
|---|
| 641 | 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
|
|---|
| 642 | 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
|
|---|
| 643 | 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
|
|---|
| 644 | 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
|
|---|
| 645 | 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000
|
|---|
| 646 | 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000
|
|---|
| 647 | 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000
|
|---|
| 648 | })
|
|---|
| 649 | (type: [am = s]
|
|---|
| 650 | {exp coef:0} = {
|
|---|
| 651 | 0.19380000000 1.0000000000
|
|---|
| 652 | })
|
|---|
| 653 | (type: [am = s]
|
|---|
| 654 | {exp coef:0} = {
|
|---|
| 655 | 8.2730000000 1.0000000000
|
|---|
| 656 | })
|
|---|
| 657 | (type: [am = p am = p]
|
|---|
| 658 | {exp coef:0 coef:1} = {
|
|---|
| 659 | 417.60000000 0.52598200000E-02 -0.14357000000E-02
|
|---|
| 660 | 98.330000000 0.39833200000E-01 -0.10779600000E-01
|
|---|
| 661 | 31.040000000 0.16465500000 -0.47007500000E-01
|
|---|
| 662 | 11.190000000 0.38732200000 -0.11103000000
|
|---|
| 663 | 4.2490000000 0.45707200000 -0.15327500000
|
|---|
| 664 | 1.6240000000 0.15163600000 0.89460900000E-01
|
|---|
| 665 | 0.53220000000 0.18161500000E-02 0.57944400000
|
|---|
| 666 | })
|
|---|
| 667 | (type: [am = p]
|
|---|
| 668 | {exp coef:0} = {
|
|---|
| 669 | 0.16200000000 1.0000000000
|
|---|
| 670 | })
|
|---|
| 671 | (type: [am = p]
|
|---|
| 672 | {exp coef:0} = {
|
|---|
| 673 | 3.6970000000 1.0000000000
|
|---|
| 674 | })
|
|---|
| 675 | (type: [(am = d puream = 1)]
|
|---|
| 676 | {exp coef:0} = {
|
|---|
| 677 | 0.60000000000 1.0000000000
|
|---|
| 678 | })
|
|---|
| 679 | (type: [(am = d puream = 1)]
|
|---|
| 680 | {exp coef:0} = {
|
|---|
| 681 | 9.8440000000 1.0000000000
|
|---|
| 682 | })
|
|---|
| 683 | ]
|
|---|
| 684 | %
|
|---|
| 685 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 686 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 687 | argon: "cc-pCVDZ": [
|
|---|
| 688 | (type: [am = s am = s am = s]
|
|---|
| 689 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 690 | 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04
|
|---|
| 691 | 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03
|
|---|
| 692 | 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03
|
|---|
| 693 | 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02
|
|---|
| 694 | 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01
|
|---|
| 695 | 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01
|
|---|
| 696 | 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01
|
|---|
| 697 | 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01
|
|---|
| 698 | 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
|
|---|
| 699 | 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000
|
|---|
| 700 | 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
|
|---|
| 701 | })
|
|---|
| 702 | (type: [am = s]
|
|---|
| 703 | {exp coef:0} = {
|
|---|
| 704 | 0.23370000000 1.0000000000
|
|---|
| 705 | })
|
|---|
| 706 | (type: [am = s]
|
|---|
| 707 | {exp coef:0} = {
|
|---|
| 708 | 9.5480000000 1.0000000000
|
|---|
| 709 | })
|
|---|
| 710 | (type: [am = p am = p]
|
|---|
| 711 | {exp coef:0 coef:1} = {
|
|---|
| 712 | 453.70000000 0.57055500000E-02 -0.16065500000E-02
|
|---|
| 713 | 106.80000000 0.43046000000E-01 -0.12171400000E-01
|
|---|
| 714 | 33.730000000 0.17659100000 -0.52078900000E-01
|
|---|
| 715 | 12.130000000 0.40686300000 -0.12373700000
|
|---|
| 716 | 4.5940000000 0.45254900000 -0.15161900000
|
|---|
| 717 | 1.6780000000 0.12280100000 0.14242500000
|
|---|
| 718 | 0.59090000000 -0.44599600000E-02 0.58450100000
|
|---|
| 719 | })
|
|---|
| 720 | (type: [am = p]
|
|---|
| 721 | {exp coef:0} = {
|
|---|
| 722 | 0.18520000000 1.0000000000
|
|---|
| 723 | })
|
|---|
| 724 | (type: [am = p]
|
|---|
| 725 | {exp coef:0} = {
|
|---|
| 726 | 4.3610000000 1.0000000000
|
|---|
| 727 | })
|
|---|
| 728 | (type: [(am = d puream = 1)]
|
|---|
| 729 | {exp coef:0} = {
|
|---|
| 730 | 0.73800000000 1.0000000000
|
|---|
| 731 | })
|
|---|
| 732 | (type: [(am = d puream = 1)]
|
|---|
| 733 | {exp coef:0} = {
|
|---|
| 734 | 11.459000000 1.0000000000
|
|---|
| 735 | })
|
|---|
| 736 | ]
|
|---|
| 737 | )
|
|---|
